KEGG   DRUG: Dirucotide
Entry
D09396                      Drug                                   
Name
Dirucotide (USAN)
Formula
C92H141N25O26
Exact mass
2012.0480
Mol weight
2013.26
Structure
Simcomp
Efficacy
Immunosuppressant
Comment
Treatment of multiple sclerosis
Other DBs
CAS: 152074-97-0
PubChem: 96026076
LinkDB
KCF data

ATOM        143
            1   C5a C    11.4438  -24.4243
            2   N1b N    12.6401  -25.1280
            3   C1y C    10.2475  -25.1280
            4   C1c C    13.8364  -24.4243
            5   C5a C    15.0327  -25.1280
            6   N1b N    16.2291  -24.4243
            7   C1c C    17.4254  -25.1280
            8   C5a C    18.6217  -24.4243
            9   N1b N    19.8180  -25.1280
            10  C1c C    21.0144  -24.4243
            11  C5a C    22.2107  -25.1280
            12  N1b N    23.4070  -24.4243
            13  C1c C    24.6033  -25.1280
            14  C5a C    25.7997  -24.4243
            15  N1b N    26.9960  -25.1280
            16  C1c C    28.1923  -24.4243
            17  C5a C    29.3886  -25.1280
            18  N1b N    30.5849  -24.4243
            19  C1c C    31.7813  -25.1280
            20  C5a C    32.9776  -24.4243
            21  N1b N    34.1739  -25.1280
            22  C1c C    35.3702  -24.4243
            23  C5a C    36.5666  -25.1280
            24  N1b N    37.7629  -24.4243
            25  C1c C    38.9592  -25.1280
            26  C5a C    40.1555  -24.4243
            27  N1b N    41.3519  -25.1280
            28  C1c C    42.5482  -24.4243
            29  C5a C    43.7445  -25.1280
            30  N1b N    44.9408  -24.4243
            31  C1c C    46.1371  -25.1280
            32  C5a C    47.3335  -24.4243
            33  N1y N    48.5298  -25.1280
            34  O5a O    11.4438  -23.0168
            35  C1c C    13.8364  -23.0168
            36  C1a C    15.0327  -22.3131
            37  C1a C    12.6401  -22.3131
            38  O5a O    15.0327  -26.5354
            39  C1c C    17.4254  -26.5354
            40  C1a C    18.6217  -27.2392
            41  C1a C    16.2291  -27.2392
            42  O5a O    18.6217  -23.0168
            43  C1b C    21.0144  -23.0168
            44  C8y C    22.2107  -22.3131
            45  N5x N    24.0404  -20.9760
            46  C8x C    22.6329  -20.9760
            47  N4x N    23.3366  -23.1576
            48  C8x C    24.4626  -22.3131
            49  O5a O    22.2107  -26.5354
            50  C1b C    24.6033  -26.5354
            51  C8y C    25.7997  -27.2392
            52  C8x C    25.7997  -28.6466
            53  C8x C    27.0663  -29.3503
            54  C8x C    28.2627  -28.6466
            55  C8x C    28.2627  -27.2392
            56  C8x C    27.0663  -26.5354
            57  O5a O    25.7997  -23.0168
            58  C1b C    28.1923  -23.0168
            59  C8y C    29.3886  -22.3131
            60  C8x C    30.5849  -23.0168
            61  C8x C    31.8516  -22.3131
            62  C8x C    31.8516  -20.9057
            63  C8x C    30.6553  -20.2020
            64  C8x C    29.3886  -20.9057
            65  O5a O    29.3886  -26.5354
            66  C1x C     8.4178  -26.4651
            67  C1x C     9.8252  -26.4651
            68  N1y N     9.1215  -24.2835
            69  C1x C     7.9955  -25.1280
            70  C5a C     9.1215  -22.8761
            71  O5a O    10.3178  -22.1724
            72  C1c C     7.9252  -22.1724
            73  C1b C    31.7813  -26.5354
            74  C1b C    32.9776  -27.2392
            75  O5a O    36.5666  -26.5354
            76  O5a O    32.9776  -23.0168
            77  C1b C    35.3702  -23.0168
            78  C5a C    36.5666  -22.3131
            79  N1a N    37.7629  -23.0168
            80  O5a O    36.5666  -20.9057
            81  C1b C    32.9776  -28.6466
            82  C1b C    34.1739  -29.3503
            83  N1a N    35.3702  -28.6466
            84  C1c C    38.9592  -26.5354
            85  C1a C    37.7629  -27.2392
            86  C1b C    40.1555  -27.2392
            87  O5a O    40.1555  -23.0168
            88  C1c C    42.5482  -23.0168
            89  C1a C    43.7445  -22.3131
            90  C1a C    41.3519  -22.3131
            91  O5a O    43.7445  -26.5354
            92  C1c C    46.1371  -26.5354
            93  O1a O    44.9408  -27.2392
            94  C1a C    47.3335  -27.2392
            95  O5a O    47.3335  -23.0168
            96  C1y C    49.9372  -25.1280
            97  C1x C    48.1076  -26.4651
            98  C1x C    49.2335  -27.3095
            99  C1x C    50.3595  -26.4651
            100 C5a C    51.1336  -24.4243
            101 N1b N    52.3299  -25.1280
            102 C1c C    53.5262  -24.4243
            103 O5a O    51.1336  -23.0168
            104 C1b C    54.7225  -25.1280
            105 C5a C    53.5262  -23.0168
            106 N1b N    54.7225  -22.3131
            107 C1b C    55.9471  -24.4342
            108 C1b C    57.1348  -25.1330
            109 N1b N    58.3466  -24.4464
            110 C2c C    59.5240  -25.1390
            111 N1a N    60.7408  -24.4493
            112 N2a N    59.5126  -26.5354
            113 C1a C    40.1555  -28.6466
            114 O5a O    52.3044  -22.3180
            115 C1c C    54.7225  -20.9057
            116 C1c C    55.9414  -20.2020
            117 C6a C    53.5037  -20.2020
            118 C1a C    57.1432  -20.8960
            119 O1a O    55.9415  -18.7947
            120 O6a O    52.3018  -20.8960
            121 O6a O    53.5036  -18.7947
            122 C1b C     6.7006  -22.8661
            123 C5a C     5.5129  -22.1673
            124 N1a N     4.3011  -22.8540
            125 O5a O     5.5244  -20.7649
            126 N1b N     7.9366  -20.7649
            127 C5a C     9.1525  -20.0761
            128 O5a O    10.3361  -20.7723
            129 C1c C     9.0940  -18.6544
            130 N1b N     7.8687  -18.0124
            131 C1b C    10.3027  -17.8885
            132 C1b C    11.5577  -18.5458
            133 C6a C    12.7806  -17.7713
            134 O6a O    14.0140  -18.4173
            135 O6a O    12.7920  -16.3327
            136 C5a C     6.6661  -18.7740
            137 C1c C     5.4219  -18.1223
            138 O5a O     6.6544  -20.2003
            139 C1b C     4.2263  -18.8799
            140 N1a N     5.3635  -16.6837
            141 C6a C     2.9492  -18.2109
            142 O6a O     1.7364  -18.9792
            143 O6a O     2.9492  -16.8035
BOND        147
            1     1   2 1
            2     3   1 1 #Down
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33    1  34 2
            34    4  35 1 #Up
            35   35  36 1
            36   35  37 1
            37    5  38 2
            38    7  39 1 #Down
            39   39  40 1
            40   39  41 1
            41    8  42 2
            42   10  43 1 #Up
            43   43  44 1
            44   45  46 1
            45   46  44 2
            46   44  47 1
            47   47  48 1
            48   45  48 2
            49   11  49 2
            50   13  50 1 #Down
            51   50  51 1
            52   51  52 2
            53   52  53 1
            54   53  54 2
            55   54  55 1
            56   55  56 2
            57   51  56 1
            58   14  57 2
            59   16  58 1 #Up
            60   58  59 1
            61   59  60 2
            62   60  61 1
            63   61  62 2
            64   62  63 1
            65   63  64 2
            66   59  64 1
            67   17  65 2
            68   66  67 1
            69   67   3 1
            70    3  68 1
            71   68  69 1
            72   66  69 1
            73   68  70 1
            74   70  71 2
            75   70  72 1
            76   19  73 1 #Down
            77   73  74 1
            78   20  76 2
            79   22  77 1 #Up
            80   77  78 1
            81   78  79 1
            82   78  80 2
            83   23  75 2
            84   74  81 1
            85   81  82 1
            86   82  83 1
            87   25  84 1
            88   84  85 1 #Down
            89   84  86 1
            90   26  87 2
            91   28  88 1 #Up
            92   88  89 1
            93   88  90 1
            94   29  91 2
            95   31  92 1
            96   92  93 1 #Up
            97   92  94 1
            98   32  95 2
            99   96  33 1
            100  33  97 1
            101  97  98 1
            102  98  99 1
            103  96  99 1
            104 100 101 1
            105  96 100 1 #Down
            106 101 102 1
            107 100 103 2
            108 102 104 1 #Down
            109 102 105 1
            110 105 106 1
            111 104 107 1
            112 107 108 1
            113 108 109 1
            114 109 110 1
            115 110 111 1
            116 110 112 2
            117  86 113 1
            118 105 114 2
            119 115 106 1 #Down
            120 115 116 1
            121 115 117 1
            122 116 118 1
            123 116 119 1 #Down
            124 117 120 1
            125 117 121 2
            126  72 122 1
            127 122 123 1
            128 123 124 1
            129 123 125 2
            130  72 126 1 #Down
            131 126 127 1
            132 127 128 2
            133 129 127 1 #Up
            134 129 130 1
            135 129 131 1
            136 131 132 1
            137 132 133 1
            138 133 134 1
            139 133 135 2
            140 130 136 1
            141 136 137 1
            142 136 138 2
            143 137 139 1
            144 137 140 1 #Down
            145 139 141 1
            146 141 142 1
            147 141 143 2

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